2-(4-methylpiperazin-1-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinoline

C18H27N3 — CID 10613161

IUPAC2-(4-methylpiperazin-1-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinoline
SMILESCN1CCN(c2ccc3c(n2)C2CCCCC2CC3)CC1
InChIInChI=1S/C18H27N3/c1-20-10-12-21(13-11-20)17-9-8-15-7-6-14-4-2-3-5-16(14)18(15)19-17/h8-9,14,16H,2-7,10-13H2,1H3
InChIKeyYUMBVNJRPRKRQD-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.05
Rot. Bonds1

About 2-(4-methylpiperazin-1-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinoline

2-(4-methylpiperazin-1-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinoline (PubChem CID 10613161) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinoline.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinoline
PubChem CID10613161
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name2-(4-methylpiperazin-1-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinoline
SMILESCN1CCN(c2ccc3c(n2)C2CCCCC2CC3)CC1
InChIInChI=1S/C18H27N3/c1-20-10-12-21(13-11-20)17-9-8-15-7-6-14-4-2-3-5-16(14)18(15)19-17/h8-9,14,16H,2-7,10-13H2,1H3
InChIKeyYUMBVNJRPRKRQD-UHFFFAOYSA-N
XLogP3.05
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinoline?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinoline (CID 10613161) is 2-(4-methylpiperazin-1-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinoline.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinoline?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinoline is CN1CCN(c2ccc3c(n2)C2CCCCC2CC3)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinoline?
The InChIKey is YUMBVNJRPRKRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-20-10-12-21(13-11-20)17-9-8-15-7-6-14-4-2-3-5-16(14)18(15)19-17/h8-9,14,16H,2-7,10-13H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinoline?
2-(4-methylpiperazin-1-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinoline has a molecular weight of 285.44 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinoline is sourced from PubChem (CID 10613161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).